ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate

C14H23N3O2 — CID 55114741

IUPACethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2nc[nH]c2C)CC1
InChIInChI=1S/C14H23N3O2/c1-3-19-14(18)11-4-6-12(7-5-11)15-8-13-10(2)16-9-17-13/h9,11-12,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyJJZINQCPWHSXRN-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.93
Rot. Bonds5

About ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate

ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate (PubChem CID 55114741) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate
PubChem CID55114741
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2nc[nH]c2C)CC1
InChIInChI=1S/C14H23N3O2/c1-3-19-14(18)11-4-6-12(7-5-11)15-8-13-10(2)16-9-17-13/h9,11-12,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyJJZINQCPWHSXRN-UHFFFAOYSA-N
XLogP1.93
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(5-hydroxy-2-pyridinyl)methylamino]cyclohexane-1-carboxylate
CID 79781511
ethyl 4-[(6-methoxy-3-pyridinyl)methylamino]cyclohexane-1-carboxylate
CID 115904668
ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate
CID 83089059
ethyl 2-[(5-methyl-1H-imidazol-4-yl)methylamino]acetate
CID 62742479
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
ethyl 4-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54867048
ethyl 4-(2-hydroxyethylamino)cyclohexane-1-carboxylate
CID 66671278
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate
CID 79419998
ethyl 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylate
CID 64829987
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314
ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024
1-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 141311108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate (CID 55114741) is ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCc2nc[nH]c2C)CC1.
What is the InChIKey of ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is JJZINQCPWHSXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-19-14(18)11-4-6-12(7-5-11)15-8-13-10(2)16-9-17-13/h9,11-12,15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate?
ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 265.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55114741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).